4-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 385326
• Molecular Formular: C18H22F3N5O2
• Molecular Mass: 397.3947896
• Monoisotopic Mass: 397.17255963
• SMILES: n1n(cc(n1)CCCO)C1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)C(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N5O2/c19-18(20,21)13-3-5-14(6-4-13)22-17(28)25-9-7-16(8-10-25)26-12-15(23-24-26)2-1-11-27/h3-6,12,16,27H,1-2,7-11H2,(H,22,28)
• InChIKey: GFWJUQIVVOPVKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-(3-hydroxypropyl)-1,2,3-triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• Synonyms: 4-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.377732
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8992695
• LogD (pH = 7.4): 1.8992735
• Log P: 1.899274
• Molar Refractivity: 109.8943 cm^3
• Polarizability: 35.78363 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -2.74
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6